Information card for entry 7022630

Structure parameters

• Chemical name: Penta-bis(ethylenedithio)tetrathiafulvalene tetrabromide hydroxonium hydrate
• Formula: C50 H45 Br4 O2 S40
• Calculated formula: C50 H45 Br4 O2 S40
• Title of publication: Hydrogen bonded anion ribbons, networks and clusters and sulfur-anion interactions in novel radical cation salts of BEDT-TTF with sulfamate, pentaborate and bromide.
• Authors of publication: Brooks, Andrew C.; Martin, Lee; Day, Peter; Lopes, Elsa B.; Almeida, Manuel; Kikuchi, Koichi; Fujita, Wataru; Sasamori, Kota; Aktusu, Hiroki; Wallis, John D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 6645 - 6654
• a: 11.1312 ± 0.0002 Å
• b: 18.0651 ± 0.0004 Å
• c: 20.7862 ± 0.0004 Å
• α: 75.877 ± 0.001°
• β: 89.995 ± 0.001°
• γ: 72.085 ± 0.001°
• Cell volume: 3844.19 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.345
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No